(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(2-cyanoethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C21H24ClN7O5S — CID 139507802

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(2-cyanoethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(2-cyanoethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139507802) has the molecular formula C21H24ClN7O5S and a molecular weight of 521.99 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(2-cyanoethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(2-cyanoethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 139507802
• Molecular Formula: C21H24ClN7O5S
• Molecular Weight: 521.99 g/mol
• Exact Mass: 521.12
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(2-cyanoethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(CCC#N)nnc1NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(Cl)cn1
• InChI: InChI=1S/C21H24ClN7O5S/c1-13(19(34-4)20-24-11-14(22)12-25-20)35(30,31)28-21-27-26-17(9-6-10-23)29(21)18-15(32-2)7-5-8-16(18)33-3/h5,7-8,11-13,19H,6,9H2,1-4H3,(H,27,28)/t13-,19-/m0/s1
• InChIKey: WTMYQUDLGBUILV-DJJJIMSYSA-N
• XLogP: 2.70
• TPSA: 154.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.99
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(2-cyanoethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(2-cyanoethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139507802) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(2-cyanoethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(2-cyanoethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(2-cyanoethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(CCC#N)nnc1NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(Cl)cn1.

What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(2-cyanoethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is WTMYQUDLGBUILV-DJJJIMSYSA-N. The full InChI is InChI=1S/C21H24ClN7O5S/c1-13(19(34-4)20-24-11-14(22)12-25-20)35(30,31)28-21-27-26-17(9-6-10-23)29(21)18-15(32-2)7-5-8-16(18)33-3/h5,7-8,11-13,19H,6,9H2,1-4H3,(H,27,28)/t13-,19-/m0/s1.

What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(2-cyanoethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(2-cyanoethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 521.99 g/mol, XLogP of 2.70, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(2-cyanoethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139507802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).